E786-1026 Screening compound: 3-[(3-bromophenyl)amino]-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

E786-1026 Screening compound: 3-[(3-bromophenyl)amino]-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
E786-1026 Screening compound: 3-[(3-bromophenyl)amino]-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E786-1026
3-[(3-bromophenyl)amino]-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

E786-1026

Molecular Formula

C18H11BrN2O4 (C18 H11 BrN2 O4)

Compound Name

3-[(3-bromophenyl)amino]-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

IUPAC name

3-[(3-bromophenyl)amino]-4-(3-oxo-34-dihydro-2H-14-benzoxazin-7-yl)cyclobut-3-ene-12-dione

SMILES

O=C(C1=O)C(c(cc2)cc(OC3)c2NC3=O)=C1Nc1cccc(Br)c1

InChI

InChI=1S/C18H11BrN2O4/c19-10-2-1-3-11(7-10)20-16-15(17(23)18(16)24)9-4-5-12-13(6-9)25-8-14(22)21-12/h1-7,20H,8H2,(H,21,22)

InChI Key

MSHPVFNDLYUGCG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14918797

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.2

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.949

Distribution Coefficient, logD

2.938

Water Solubility, LogSw

-3.29

Polar Surface Area

69.165

Acid Dissociation Constant (pKa)

9.00

Base Dissociation Constant (pKb)

0.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

E786-1026 in Drug Discovery

Included in Screening Libraries

NOTUM (Wnt signaling) Library (3881 compounds)

Purinergic Library (3321 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
  • Cancer
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with E786-1026 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E786-1026?
Check Price and Availability of E786-1026, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E786-1026 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E786-1026
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E786-1026
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of E786-1026 available by request